Ethyl 4-bromo-3-[1-[2-[(4-bromo-2-ethoxycarbonyl-7-fluoro-1-benzothiophene-3-carboximidoyl)-[(2R)-butan-2-yl]amino]ethyl]-5-carbamoylbenzimidazol-2-yl]-7-fluoro-1-benzothiophene-2-carboxylate

C37H33Br2F2N5O5S2 — CID 174103167

IUPACethyl 4-bromo-3-[1-[2-[(4-bromo-2-ethoxycarbonyl-7-fluoro-1-benzothiophene-3-carboximidoyl)-[(2R)-butan-2-yl]amino]ethyl]-5-carbamoylbenzimidazol-2-yl]-7-fluoro-1-benzothiophene-2-carboxylate
SMILES[H]/N=C(/c1c(C(=O)OCC)sc2c(F)ccc(Br)c12)N(CCn1c(-c2c(C(=O)OCC)sc3c(F)ccc(Br)c23)nc2cc(C(N)=O)ccc21)[C@H](C)CC
InChIInChI=1S/C37H33Br2F2N5O5S2/c1-5-17(4)45(33(42)27-25-19(38)9-11-21(40)29(25)52-31(27)36(48)50-6-2)14-15-46-24-13-8-18(34(43)47)16-23(24)44-35(46)28-26-20(39)10-12-22(41)30(26)53-32(28)37(49)51-7-3/h8-13,16-17,42H,5-7,14-15H2,1-4H3,(H2,43,47)/b42-33-/t17-/m1/s1
InChIKeyTWTZWYMDKJAMET-FTHYWNGVSA-N
MW889.64 g/mol
LogP9.51
Rot. Bonds12

About Ethyl 4-bromo-3-[1-[2-[(4-bromo-2-ethoxycarbonyl-7-fluoro-1-benzothiophene-3-carboximidoyl)-[(2R)-butan-2-yl]amino]ethyl]-5-carbamoylbenzimidazol-2-yl]-7-fluoro-1-benzothiophene-2-carboxylate

Ethyl 4-bromo-3-[1-[2-[(4-bromo-2-ethoxycarbonyl-7-fluoro-1-benzothiophene-3-carboximidoyl)-[(2R)-butan-2-yl]amino]ethyl]-5-carbamoylbenzimidazol-2-yl]-7-fluoro-1-benzothiophene-2-carboxylate (PubChem CID 174103167) has the molecular formula C37H33Br2F2N5O5S2 and a molecular weight of 889.64 g/mol. Its IUPAC name is ethyl 4-bromo-3-[1-[2-[(4-bromo-2-ethoxycarbonyl-7-fluoro-1-benzothiophene-3-carboximidoyl)-[(2R)-butan-2-yl]amino]ethyl]-5-carbamoylbenzimidazol-2-yl]-7-fluoro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound NameEthyl 4-bromo-3-[1-[2-[(4-bromo-2-ethoxycarbonyl-7-fluoro-1-benzothiophene-3-carboximidoyl)-[(2R)-butan-2-yl]amino]ethyl]-5-carbamoylbenzimidazol-2-yl]-7-fluoro-1-benzothiophene-2-carboxylate
PubChem CID174103167
Molecular FormulaC37H33Br2F2N5O5S2
Molecular Weight889.64 g/mol
Exact Mass887.03
IUPAC Nameethyl 4-bromo-3-[1-[2-[(4-bromo-2-ethoxycarbonyl-7-fluoro-1-benzothiophene-3-carboximidoyl)-[(2R)-butan-2-yl]amino]ethyl]-5-carbamoylbenzimidazol-2-yl]-7-fluoro-1-benzothiophene-2-carboxylate
SMILES[H]/N=C(/c1c(C(=O)OCC)sc2c(F)ccc(Br)c12)N(CCn1c(-c2c(C(=O)OCC)sc3c(F)ccc(Br)c23)nc2cc(C(N)=O)ccc21)[C@H](C)CC
InChIInChI=1S/C37H33Br2F2N5O5S2/c1-5-17(4)45(33(42)27-25-19(38)9-11-21(40)29(25)52-31(27)36(48)50-6-2)14-15-46-24-13-8-18(34(43)47)16-23(24)44-35(46)28-26-20(39)10-12-22(41)30(26)53-32(28)37(49)51-7-3/h8-13,16-17,42H,5-7,14-15H2,1-4H3,(H2,43,47)/b42-33-/t17-/m1/s1
InChIKeyTWTZWYMDKJAMET-FTHYWNGVSA-N
XLogP9.51
TPSA140.60 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.64
LogP ≤ 59.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of Ethyl 4-bromo-3-[1-[2-[(4-bromo-2-ethoxycarbonyl-7-fluoro-1-benzothiophene-3-carboximidoyl)-[(2R)-butan-2-yl]amino]ethyl]-5-carbamoylbenzimidazol-2-yl]-7-fluoro-1-benzothiophene-2-carboxylate?
The IUPAC name of Ethyl 4-bromo-3-[1-[2-[(4-bromo-2-ethoxycarbonyl-7-fluoro-1-benzothiophene-3-carboximidoyl)-[(2R)-butan-2-yl]amino]ethyl]-5-carbamoylbenzimidazol-2-yl]-7-fluoro-1-benzothiophene-2-carboxylate (CID 174103167) is ethyl 4-bromo-3-[1-[2-[(4-bromo-2-ethoxycarbonyl-7-fluoro-1-benzothiophene-3-carboximidoyl)-[(2R)-butan-2-yl]amino]ethyl]-5-carbamoylbenzimidazol-2-yl]-7-fluoro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for Ethyl 4-bromo-3-[1-[2-[(4-bromo-2-ethoxycarbonyl-7-fluoro-1-benzothiophene-3-carboximidoyl)-[(2R)-butan-2-yl]amino]ethyl]-5-carbamoylbenzimidazol-2-yl]-7-fluoro-1-benzothiophene-2-carboxylate?
The canonical SMILES for Ethyl 4-bromo-3-[1-[2-[(4-bromo-2-ethoxycarbonyl-7-fluoro-1-benzothiophene-3-carboximidoyl)-[(2R)-butan-2-yl]amino]ethyl]-5-carbamoylbenzimidazol-2-yl]-7-fluoro-1-benzothiophene-2-carboxylate is [H]/N=C(/c1c(C(=O)OCC)sc2c(F)ccc(Br)c12)N(CCn1c(-c2c(C(=O)OCC)sc3c(F)ccc(Br)c23)nc2cc(C(N)=O)ccc21)[C@H](C)CC.
What is the InChIKey of Ethyl 4-bromo-3-[1-[2-[(4-bromo-2-ethoxycarbonyl-7-fluoro-1-benzothiophene-3-carboximidoyl)-[(2R)-butan-2-yl]amino]ethyl]-5-carbamoylbenzimidazol-2-yl]-7-fluoro-1-benzothiophene-2-carboxylate?
The InChIKey is TWTZWYMDKJAMET-FTHYWNGVSA-N. The full InChI is InChI=1S/C37H33Br2F2N5O5S2/c1-5-17(4)45(33(42)27-25-19(38)9-11-21(40)29(25)52-31(27)36(48)50-6-2)14-15-46-24-13-8-18(34(43)47)16-23(24)44-35(46)28-26-20(39)10-12-22(41)30(26)53-32(28)37(49)51-7-3/h8-13,16-17,42H,5-7,14-15H2,1-4H3,(H2,43,47)/b42-33-/t17-/m1/s1.
What are the key properties of Ethyl 4-bromo-3-[1-[2-[(4-bromo-2-ethoxycarbonyl-7-fluoro-1-benzothiophene-3-carboximidoyl)-[(2R)-butan-2-yl]amino]ethyl]-5-carbamoylbenzimidazol-2-yl]-7-fluoro-1-benzothiophene-2-carboxylate?
Ethyl 4-bromo-3-[1-[2-[(4-bromo-2-ethoxycarbonyl-7-fluoro-1-benzothiophene-3-carboximidoyl)-[(2R)-butan-2-yl]amino]ethyl]-5-carbamoylbenzimidazol-2-yl]-7-fluoro-1-benzothiophene-2-carboxylate has a molecular weight of 889.64 g/mol, XLogP of 9.51, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl 4-bromo-3-[1-[2-[(4-bromo-2-ethoxycarbonyl-7-fluoro-1-benzothiophene-3-carboximidoyl)-[(2R)-butan-2-yl]amino]ethyl]-5-carbamoylbenzimidazol-2-yl]-7-fluoro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 174103167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).